5-chloro-2-(5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 401808
• 分子式: C22H18ClN3O3S
• 平均质量: 439.91462
• 单一同位素质量: 439.07574013
• SMILES: c1(C(=O)N2Cc3c(CC2)c(Cl)ccc3)noc(c1)COc1cc2nc(sc2cc1)C
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1onc(c1)C(=O)N1CCc2c(C1)cccc2Cl
• InChI: InChI=1S/C22H18ClN3O3S/c1-13-24-19-9-15(5-6-21(19)30-13)28-12-16-10-20(25-29-16)22(27)26-8-7-17-14(11-26)3-2-4-18(17)23/h2-6,9-10H,7-8,11-12H2,1H3
• InChIKey: DHGTZFJHZNXOPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-(5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 5-chloro-2-(5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline
• 别名: 5-chloro-2-[(5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-3-isoxazolyl)carbonyl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1369233
• LogD (pH = 7.4): 4.1400933
• Log P: 4.140134
• 摩尔折射率: 115.1915 cm^3
• 极化性: 44.58993 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.79
• LOG S: -6.05
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4